Study of C K-Edge High Energy Resolution Energy-Loss Near-Edge Structures of Copper Phthalocyanine and Its Chlorinated Molecular Crystals by First-Principles Band Structure Calculations,The Journal of Physical Chemistry A

当前位置： X-MOL 学术 › J. Phys. Chem. A › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Study of C K-Edge High Energy Resolution Energy-Loss Near-Edge Structures of Copper Phthalocyanine and Its Chlorinated Molecular Crystals by First-Principles Band Structure Calculations
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-02-24 , DOI: 10.1021/acs.jpca.9b10832
Atsushi Yamaguchi ₁ , Takashi Nemoto ₁ , Hiroki Kurata ₁

Affiliation

High energy resolution energy-loss near-edge structures (ELNES) at the carbon K-edge of copper phthalocyanine (CuPc) and its chlorinated molecular crystals were observed using electron energy-loss spectroscopy combined with a scanning transmission electron microscope equipped with a monochromator. The ELNES spectra were investigated using first-principles band structure calculations with a core-hole introduced into the 1s orbitals of the nonequivalent C atoms. The calculated spectra including half a core-hole were consistent with the experimental spectra. The spectral features could be interpreted in terms of the different contributions of the partial density of states (PDOS) of nonequivalent C atoms with different transition energies depending on the site. The core-hole effects were also discussed using the spatial distribution of unoccupied states and PDOSs, which revealed site-dependent core-hole effects, where a C atom with a strong spatial distribution intensity of the unoccupied states in the ground state (GS) are susceptible to the core-hole effects. The spectral changes due to chlorination of the CuPc molecule were mainly attributed to an increase of the threshold energy of the C atoms bonded to chlorine, and the influence of the change in the PDOS by chlorination was not significantly large.

中文翻译：

通过第一性原理带结构计算研究酞菁铜及其氯化分子晶体的C K边缘高能分辨率能量损失近边缘结构

使用电子能量损失谱结合配有单色仪的扫描透射电子显微镜观察了铜酞菁（CuPc）碳K边缘处的高能量分辨率能量损失近边缘结构（ELNES）及其氯化分子晶体。使用第一性原理的能带结构计算研究了ELNES光谱，并将核孔引入了非等价C原子的1s轨道。计算出的包括半个核心孔的光谱与实验光谱一致。可以根据位点不同的具有不同跃迁能量的非等价C原子的部分态密度（PDOS）的不同贡献来解释光谱特征。还使用了未占据状态和PDOS的空间分布来讨论了核孔效应，揭示了与位置有关的核孔效应，其中基态（GS）中处于未占据状态的C原子具有很强的空间分布强度易受芯孔效应的影响。CuPc分子氯化导致的光谱变化主要归因于与氯键合的C原子的阈值能量的增加，氯化对PDOS变化的影响并不明显。

更新日期：2020-02-24

点击分享查看原文

点击收藏

阅读更多本刊新发论文